EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2D2OJ4KO44
EPA CompTox	DTXSID3059715

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2D2OJ4KO44

EPA CompTox

DTXSID3059715


InChI Key	YTIVTFGABIZHHX-UHFFFAOYSA-N
Smiles	OC(=O)C#CC(=O)O
InChI	InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)

InChI Key

YTIVTFGABIZHHX-UHFFFAOYSA-N

Smiles

OC(=O)C#CC(=O)O

InChI

InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)

Property Name	Value
Molecular Formula	C4H2O4
Molecular Weight	114.0
AlogP	-0.84
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	74.6
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C4H2O4

Molecular Weight

114.0

AlogP

-0.84

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

74.6

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	142-45-0
NORMAN SUSDAT
FDA SRS	2D2OJ4KO44
PubChem	371
ChemSpider	362.0

Resources

Reference

CAS NUMBER

142-45-0

NORMAN SUSDAT

FDA SRS

2D2OJ4KO44

PubChem

371

ChemSpider

362.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-BUTYNEDIOIC ACID

Structure

Physicochemical Descriptors

Cross References